(1S,5R)-3-[(3-chloro-4-methoxyphenyl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 519821
• 分子式: C19H25ClN2O2
• 平均质量: 348.867
• 单一同位素质量: 348.16045573
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(c(cc1)OC)Cl)CC1CC1
• Canonical SMILES: COc1ccc(cc1Cl)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C19H25ClN2O2/c1-24-18-7-4-14(8-17(18)20)9-21-11-15-5-6-16(12-21)22(19(15)23)10-13-2-3-13/h4,7-8,13,15-16H,2-3,5-6,9-12H2,1H3/t15-,16+/m0/s1
• InChIKey: BOPBYDVRTSFCPT-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(3-chloro-4-methoxyphenyl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(3-chloro-4-methoxyphenyl)methyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-chloro-4-methoxybenzyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1361789
• LogD (pH = 7.4): 2.6612287
• Log P: 2.899263
• 摩尔折射率: 95.3554 cm^3
• 极化性: 37.379013 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.25
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5